2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

C15H11F3N2O4S — CID 41481015

IUPAC2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccc(C(F)(F)F)cn3)c1)OCOC2
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)11-1-2-13(19-5-11)25-7-10-4-12(20(21)22)3-9-6-23-8-24-14(9)10/h1-5H,6-8H2
InChIKeyAPLSLJCGDVILGO-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.17
Rot. Bonds4

About 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine

2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 41481015) has the molecular formula C15H11F3N2O4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID41481015
Molecular FormulaC15H11F3N2O4S
Molecular Weight372.32 g/mol
Exact Mass372.04
IUPAC Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccc(C(F)(F)F)cn3)c1)OCOC2
InChIInChI=1S/C15H11F3N2O4S/c16-15(17,18)11-1-2-13(19-5-11)25-7-10-4-12(20(21)22)3-9-6-23-8-24-14(9)10/h1-5H,6-8H2
InChIKeyAPLSLJCGDVILGO-UHFFFAOYSA-N
XLogP4.17
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine (CID 41481015) is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1cc2c(c(CSc3ccc(C(F)(F)F)cn3)c1)OCOC2.
What is the InChIKey of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is APLSLJCGDVILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4S/c16-15(17,18)11-1-2-13(19-5-11)25-7-10-4-12(20(21)22)3-9-6-23-8-24-14(9)10/h1-5H,6-8H2.
What are the key properties of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 372.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 41481015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).